| 引用本文格式: Yang Xi-Yuan. Atomistic simulation about the effect of Ru cluster on the deformation of Ni/Ni3Al alloy nanowire [J]. J. At. Mol. Phys., 2025, 42(1): 012004 (in Chinese) 阳喜元. Ru团簇对Ni/Ni3Al合金纳米线形变影响的原子模拟 [J]. 原子与分子物理学报, 2025, 42(1): 012004] |
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| Ru团簇对Ni/Ni3Al合金纳米线形变影响的原子模拟 |
| Atomistic simulation about the effect of Ru cluster on the deformation of Ni/Ni3Al alloy nanowire |
| 摘要点击 151 全文点击 62 投稿时间：2023-04-21 修订日期：2023-05-28 |
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| DOI编号
10.19855/j.1000-0364.2025.012004 |
| 中文关键词
Ru团簇 形变机制 Ni/Ni3Al纳米线 原子模拟 |
| 英文关键词
Ru cluster Deformation mechanism Ni/Ni3Al nanowire Atomistic simulation |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| 镍基高温合金是制造先进航空发动机热端部件的关键材料之一，其高温力学性能直接关系到发动机运行安全和使用寿命。该文采用改进分析型嵌入原子模型(MAEAM)和分子动力学(MD)研究合金化元素钌（Ru）团簇对Ni/Ni3Al纳米线形变机制的影响。结果表明：纳米线的弹性模量和屈服强度随温度升高而降低。在单轴拉伸应变下，纳米线在低温形变由位错产生和发射而导致晶格滑移，晶格热振动非谐效应不明显，且Ru团簇对晶格滑移的阻碍效果显著，导致滑移区域仅限于Ru团簇与Ni/Ni3Al相界面之间且呈非对称分布。在高温时，纳米线的形变由位错发射而引起晶格滑移所致，因原子振动非谐效应显著，位错运动很容易穿过Ru团簇而导致其无法有效阻碍晶格滑移，所形成的滑移区域关于Ru团簇呈对称分布于Ni3Al相中。 |
| 英文摘要
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| Nickel-based superalloy, the high-temperature mechanical properties of which were directly related to the operational safety and service life of the engine, was one of the key materials for manufacturing advanced aeroengine hot-section components. In the paper, the influence of ruthenium (Ru) cluster on the deformation mechanism of Ni/Ni3Al nanowire was studied by using the modified analytical embedded atomic model(MAEAM) and molecular dynamics(MD). The obtained results showed that the elastic modulus and yield strength of alloy nanowires decreased with increasing temperature. With the usage of uniaxial tensile strain, the deformation of nanowires at the lower temperature was caused by the generation and emission of dislocations, which led to lattice slippage. The anharmonic effect of lattice thermal vibration was unobvious. However, the significant blocking effect of Ru cluster on the crystalline glide resulted in a slippage area, the distribution of which was only between the cluster and the Ni/Ni3Al phase interface and was asymmetric. At the higher temperature, the deformation of nanowire was caused by lattice slippage attributing to dislocation emission. Due to the remarkable anharmonic vibration effect, the Ru cluster could ineffectively impede lattice glide and the slip region was asymmetrically distributed with respect to the Ru clusters in the Ni3Al phase. |
